Database of Benchmark Molecules with Functional Groups

A dataset was created by calculating 156 molecules, each with around 800 conformers. To store the dataset, a database was designed that supports CRUD (Create, Read, Update, Delete) operations, allowing efficient management and retrieval of the data. Each molecule is associated with a unique identifier (SMILES), and each conformer has an ID as well. The molecules also have their corresponding functional groups, which they can be identified by, as well. A PDF file representing the functional groups is included, ensuring comprehensive documentation and easy access to the molecular data.The python script, can be accessed via the repository link.